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ENAMINE-ZINC03449584

 MMsINC code: MMs01449577
Type: Neutral
Formula: C19H15N3OS2
SMILES:   S1C=Cn2cc(nc12)-c1ccc(NC(=O)CSc2ccccc2)cc1
InChI:   InChI=1/C19H15N3OS2/c23-18(13-25-16-4-2-1-3-5-16)20-15-8-6-14(7-9-15)17-12-22-10-11-24-19(22)21-17/h1-12H,13H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.481 g/mol  logS: -6.51171  SlogP: 4.8148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00640598  Sterimol/B1: 2.38078  Sterimol/B2: 2.87917  Sterimol/B3: 4.02781
  Sterimol/B4: 4.56498  Sterimol/L: 22.4571 
 
 Surface and Volume Properties
  Accessible surface: 622.66  Positive charged surface: 300.183  Negative charged surface: 322.478  Volume: 333.625
  Hydrophobic surface: 499.777  Hydrophilic surface: 122.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.